NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	396918	1sp7	6200	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1sp7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.429
    _Stereo_assign_list.Total_e_high_states  78.409
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  1 PRO QB 22 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  2 CYS QB 11 no 100.0  98.7  2.532  2.566 0.034  9 5 no 0.194 0 0 
       1  3 PRO QB 21 no 100.0 100.0  0.226  0.226 0.000  2 0 no 0.000 0 0 
       1  3 PRO QD 10 no 100.0  99.3  4.819  4.855 0.036 12 3 no 0.194 0 0 
       1  5 VAL QG  2 no 100.0  99.3  4.337  4.367 0.030 21 0 no 0.135 0 0 
       1  6 CYS QB  9 no 100.0  99.5  3.314  3.332 0.017 12 2 no 0.140 0 0 
       1  7 VAL QG  3 no 100.0  99.8 22.266 22.308 0.042 19 1 no 0.170 0 0 
       1  9 GLN QB 15 no  80.0  99.5  0.058  0.058 0.000  5 0 no 0.032 0 0 
       1  9 GLN QG 17 no  40.0  64.1  0.001  0.001 0.001  3 0 no 0.044 0 0 
       1 10 CYS QB 12 no 100.0 100.0  3.504  3.504 0.000  7 3 no 0.022 0 0 
       1 11 VAL QG  1 no 100.0  99.5  8.849  8.892 0.042 30 0 no 0.182 0 0 
       1 12 PRO QD 14 no 100.0  97.1  0.058  0.059 0.002  6 0 no 0.100 0 0 
       1 14 CYS QB  5 no 100.0  99.7  8.829  8.853 0.023 14 3 no 0.123 0 0 
       1 15 PRO QB  6 no 100.0  98.3  2.890  2.940 0.050 12 0 no 0.142 0 0 
       1 15 PRO QD 20 no 100.0  98.7  1.085  1.100 0.014  2 0 no 0.127 0 0 
       1 16 GLN QB 19 no 100.0  50.3  0.038  0.075 0.037  2 0 no 0.222 0 0 
       1 17 TYR QB 13 no 100.0 100.0  0.437  0.437 0.000  6 0 no 0.000 0 0 
       1 18 CYS QB  4 no 100.0  99.6  8.149  8.179 0.030 14 2 no 0.130 0 0 
       1 19 CYS QB  7 no 100.0  99.8  5.709  5.722 0.013 12 1 no 0.090 0 0 
       1 20 PRO QB 16 no 100.0  96.6  0.128  0.133 0.005  4 0 no 0.070 0 0 
       1 20 PRO QD  8 no 100.0  93.6  0.746  0.797 0.051 12 2 no 0.156 0 0 
       1 23 ARG QB 18 no  70.0  94.8  0.003  0.003 0.000  2 0 no 0.022 0 0 
    stop_

save_

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